CAS 4403-69-4 2-(Aminomethyl)aniline (HCID 178096)

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Basic information

CAS: 4403-69-4
Standard SMILES: NCc1ccccc1N
InChIKey: GVOYKJPMUUJXBS-UHFFFAOYSA-N
Molecular formula: C7H10N2
Average molar mass: 122.17 g/mol
Monoisotopic mass: 122.08439832

Names & identifiers

Preferred name: 2-(Aminomethyl)aniline
IUPAC: 2-(aminomethyl)aniline
English name: 2-Aminobenzylamine
Molecular formula: C7H10N2
Molecular weight: 122.17

Names & synonyms

2-(Aminomethyl)aniline4403-69-4DTXSID20276644RefChem:459588DTXCID80227899629-511-2InChI=1/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2-Aminobenzylamine2-aminobenzyl amine2-aminomethyl-phenylamineBenzenemethanamine, 2-amino-MFCD00075408

Show more names

AminobenzylamineAlbb-006006AKOS AUF2060RARECHEM AL BW 01012-AMinobenzylaMine 98%2-Aminobenzylamine >ALPHA-AMINO-O-TOLUIDINE

2-amino-benzylamine2-aminomethylphenylamine2-Aminobenzylamine, 98%2-aminobenzylamine dihydrochlorideEN300-17918F209392-aminomethylanilinealpha-Amino-o-toluidine

Database identifiers

CAS: 4403-69-4
PubChem CID: 178096
DTXSID: DTXSID20276644
EC Number: 629-511-2
Nikkaji: J80.819I

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 52 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 83

Physicochemical properties

Melting point: 58 · 58-61 °C (lit.)
Boiling point: 98 °C · 98 °C / 1.5mmHg
Density: 1.0343 · 1.0343 (rough estimate)
refractive index: 1.5103 · 1.5103 (estimate)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
pka: 9.6 · 9.60±0.10(Predicted)
form: powder to crystal
color: White to Almost white
InChI: 1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2
InChIKey: GVOYKJPMUUJXBS-UHFFFAOYSA-N
SMILES: NCc1ccccc1N
CAS DataBase Reference: 4403 · 4403-69-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzenemethanamine, 2-amino-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3259 8/PG 2
hs_code: 2921.59.8090
risk_code: 22-34
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H302-H314
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B

Chemistry & industry

Applications · 2 items

Uses2-Aminobenzylamine may be used:in the synthesis of 1,2,3,4-tetrahydroquinazoline oxime, via condensation reaction with 2-(naphthalen-2-yl)-2-oxoacetaldehyde oxime in the synthesis of alkyl 5H-1,4-benzodiazepine-3-carboxylatesto modify the phosphate groups on phosphoserine peptides

General Description2-Aminobenzylamine undergoes three-component cyclisation reactions with methyl 3,3,3-trifluoropyruvate, 2-aminobenzylamine and oxo compounds to afford regio- and stereoisomers of tetrahydropyrroloquinazolinones.